(1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one

C21H32O4 — CID 10712743

IUPAC(1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2C[C@@H]3[C@@H](O2)[C@H](OC(=O)C32CC2)[C@@H](C)CCC1
InChIInChI=1S/C21H32O4/c1-13-6-4-8-14(2)17-18-15(21(10-11-21)19(22)25-17)12-16(24-18)20(3,23)9-5-7-13/h7,14-18,23H,4-6,8-12H2,1-3H3/b13-7+/t14-,15+,16-,17+,18+,20+/m0/s1
InChIKeyDBRJVMJVGWTERM-XIWIIQRKSA-N
MW348.48 g/mol
LogP3.76
Rot. Bonds

About (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one

(1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one (PubChem CID 10712743) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name(1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one
PubChem CID10712743
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one
SMILESC/C1=C\CC[C@@](C)(O)[C@@H]2C[C@@H]3[C@@H](O2)[C@H](OC(=O)C32CC2)[C@@H](C)CCC1
InChIInChI=1S/C21H32O4/c1-13-6-4-8-14(2)17-18-15(21(10-11-21)19(22)25-17)12-16(24-18)20(3,23)9-5-7-13/h7,14-18,23H,4-6,8-12H2,1-3H3/b13-7+/t14-,15+,16-,17+,18+,20+/m0/s1
InChIKeyDBRJVMJVGWTERM-XIWIIQRKSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one with MolForge

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Related Compounds

[(1S,2S,4E,8Z,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl] acetate
CID 16215733
(12-Hydroxy-4,8,12-trimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl) acetate
CID 235262
Crassin, acetate
CID 5355441
[(1R,2S,4E,8Z,12S,13S)-4,8,12-trimethyl-16-methylidene-12-oxidanyl-15-oxidanylidene-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl] ethanoate
CID 44825950
Crassocolide C
CID 11995174
Dihydrosinuflexolide
CID 21774930
14-Oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one, 2-(acetyloxy)-12-hydroxy-4,8,12-trimethyl-16-methylene-, [1S(1R*, 2R*,4Z,8Z,12S*,13R*)]-
CID 100921072
2-[(1R,4S,5R)-4-(5-hydroxy-4,5,8-trimethylnon-7-enyl)-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379317
[(1S,4E,8E,12R,13S)-12-hydroxy-4,8,12-trimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-2-yl] acetate
CID 70681303
Dihydrosinularin
CID 134775382
methyl (1S,2S,4R,8S,11S,15R,18S,21S,22S,23E,27S,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
CID 162933907
methyl (1R,2R,4R,8S,11S,15R,18S,21S,22S,23E,27R,28S)-2,4,27-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[26.2.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
CID 162933910

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one?
The IUPAC name of (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one (CID 10712743) is (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one.
What is the SMILES notation for (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one?
The canonical SMILES for (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one is C/C1=C\CC[C@@](C)(O)[C@@H]2C[C@@H]3[C@@H](O2)[C@H](OC(=O)C32CC2)[C@@H](C)CCC1.
What is the InChIKey of (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one?
The InChIKey is DBRJVMJVGWTERM-XIWIIQRKSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-6-4-8-14(2)17-18-15(21(10-11-21)19(22)25-17)12-16(24-18)20(3,23)9-5-7-13/h7,14-18,23H,4-6,8-12H2,1-3H3/b13-7+/t14-,15+,16-,17+,18+,20+/m0/s1.
What are the key properties of (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one?
(1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one has a molecular weight of 348.48 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,10E,14R,15S,17R)-14-hydroxy-6,10,14-trimethylspiro[4,16-dioxatricyclo[13.2.1.05,17]octadec-10-ene-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 10712743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).